N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

C43H44ClF3N8O2S2 — CID 67118743

IUPACN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ncc23)cc1C(F)(F)F
InChIInChI=1S/C43H44ClF3N8O2S2/c1-53(2)19-18-33(28-58-34-9-4-3-5-10-34)51-39-17-16-35(24-38(39)43(45,46)47)59(56,57)52-42-37-26-48-41(25-40(37)49-29-50-42)55-22-20-54(21-23-55)27-31-8-6-7-11-36(31)30-12-14-32(44)15-13-30/h3-17,24-26,29,33,51H,18-23,27-28H2,1-2H3,(H,49,50,52)
InChIKeyPYWZHFSBTNFEJY-UHFFFAOYSA-N
MW861.46 g/mol
LogP9.01
Rot. Bonds15

About N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide

N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 67118743) has the molecular formula C43H44ClF3N8O2S2 and a molecular weight of 861.46 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID67118743
Molecular FormulaC43H44ClF3N8O2S2
Molecular Weight861.46 g/mol
Exact Mass860.27
IUPAC NameN-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ncc23)cc1C(F)(F)F
InChIInChI=1S/C43H44ClF3N8O2S2/c1-53(2)19-18-33(28-58-34-9-4-3-5-10-34)51-39-17-16-35(24-38(39)43(45,46)47)59(56,57)52-42-37-26-48-41(25-40(37)49-29-50-42)55-22-20-54(21-23-55)27-31-8-6-7-11-36(31)30-12-14-32(44)15-13-30/h3-17,24-26,29,33,51H,18-23,27-28H2,1-2H3,(H,49,50,52)
InChIKeyPYWZHFSBTNFEJY-UHFFFAOYSA-N
XLogP9.01
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.46
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide (CID 67118743) is N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ncc23)cc1C(F)(F)F.
What is the InChIKey of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PYWZHFSBTNFEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClF3N8O2S2/c1-53(2)19-18-33(28-58-34-9-4-3-5-10-34)51-39-17-16-35(24-38(39)43(45,46)47)59(56,57)52-42-37-26-48-41(25-40(37)49-29-50-42)55-22-20-54(21-23-55)27-31-8-6-7-11-36(31)30-12-14-32(44)15-13-30/h3-17,24-26,29,33,51H,18-23,27-28H2,1-2H3,(H,49,50,52).
What are the key properties of N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide?
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 861.46 g/mol, XLogP of 9.01, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67118743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).